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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

	hartrees
Energy at 0K	-244.927505
Energy at 298.15K	-244.933121
HF Energy	-244.415479
Nuclear repulsion energy	153.882767

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3036	16.07
2	A'	3049	2900	34.27
3	A'	3044	2895	15.20
4	A'	2157	2052	14.89
5	A'	1618	1539	2.39
6	A'	1605	1527	6.63
7	A'	1537	1462	2.43
8	A'	1447	1377	28.62
9	A'	1212	1153	10.80
10	A'	1092	1039	92.74
11	A'	941	896	4.54
12	A'	909	865	21.10
13	A'	558	531	0.70
14	A'	377	358	1.86
15	A'	181	173	0.75
16	A"	3102	2951	48.56
17	A"	3075	2926	30.67
18	A"	1589	1512	7.58
19	A"	1295	1232	0.52
20	A"	1190	1132	2.43
21	A"	1086	1033	2.18
22	A"	427	406	0.08
23	A"	235	224	5.25
24	A"	92	87	0.91

Atom	x (Å)	y (Å)	z (Å)
C1	-2.169	-0.413	0.000
O2	-0.714	-0.645	0.000
C3	0.000	0.639	0.000
C4	1.439	0.325	0.000
N5	2.598	0.072	0.000
H6	-2.618	-1.407	0.000
H7	-2.490	0.139	0.894
H8	-2.490	0.139	-0.894
H9	-0.248	1.236	-0.890
H10	-0.248	1.236	0.890

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4740	2.4110	3.6828	4.7919	1.0903	1.0982	1.0982	2.6842	2.6842
O2	1.4740		1.4689	2.3608	3.3882	2.0512	2.1373	2.1373	2.1324	2.1324
C3	2.4110	1.4689		1.4727	2.6593	3.3226	2.6924	2.6924	1.1000	1.1000
C4	3.6828	2.3608	1.4727		1.1866	4.4110	4.0334	4.0334	2.1135	2.1135
N5	4.7919	3.3882	2.6593	1.1866		5.4215	5.1663	5.1663	3.2011	3.2011
H6	1.0903	2.0512	3.3226	4.4110	5.4215		1.7900	1.7900	3.6601	3.6601
H7	1.0982	2.1373	2.6924	4.0334	5.1663	1.7900		1.7871	3.0680	2.4964
H8	1.0982	2.1373	2.6924	4.0334	5.1663	1.7900	1.7871		2.4964	3.0680
H9	2.6842	2.1324	1.1000	2.1135	3.2011	3.6601	3.0680	2.4964		1.7799
H10	2.6842	2.1324	1.1000	2.1135	3.2011	3.6601	2.4964	3.0680	1.7799

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: MP2/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	110.026	O2	C1	H6	105.261
O2	C1	H7	111.555	O2	C1	H8	111.555
O2	C3	C4	106.750	O2	C3	H9	111.412
O2	C3	H10	111.412	C3	C4	N5	179.985
C4	C3	H9	109.625	C4	C3	H10	109.625
H6	C1	H7	109.755	H6	C1	H8	109.755
H7	C1	H8	108.903	H9	C3	H10	108.005

	hartrees
Energy at 0K	-244.931073
Energy at 298.15K	-244.936794
HF Energy	-244.418769
Nuclear repulsion energy	156.796154

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	3039	16.89
2	A	3158	3004	4.99
3	A	3118	2966	37.94
4	A	3059	2910	25.74
5	A	3057	2908	24.91
6	A	2139	2034	15.59
7	A	1614	1535	7.86
8	A	1590	1513	8.43
9	A	1576	1500	3.20
10	A	1538	1463	1.33
11	A	1422	1353	8.80
12	A	1336	1271	2.36
13	A	1216	1157	3.77
14	A	1192	1134	2.15
15	A	1107	1053	70.84
16	A	1050	999	19.21
17	A	892	849	26.37
18	A	872	829	13.31
19	A	599	570	1.86
20	A	415	394	1.05
21	A	385	366	3.50
22	A	263	251	9.92
23	A	189	180	4.53
24	A	124	118	9.44

Atom	x (Å)	y (Å)	z (Å)
C1	1.567	-0.809	0.148
O2	1.110	0.459	-0.458
C3	-0.083	0.964	0.226
C4	-1.254	0.072	0.046
N5	-2.166	-0.672	-0.113
H6	2.468	-1.083	-0.402
H7	0.813	-1.598	0.043
H8	1.805	-0.678	1.212
H9	-0.287	1.939	-0.224
H10	0.097	1.096	1.303

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4778	2.4235	2.9572	3.7445	1.0902	1.0963	1.0982	3.3359	2.6691
O2	1.4778		1.4648	2.4483	3.4830	2.0551	2.1383	2.1363	2.0486	2.1288
C3	2.4235	1.4648		1.4836	2.6707	3.3302	2.7210	2.6894	1.0930	1.0998
C4	2.9572	2.4483	1.4836		1.1875	3.9226	2.6577	3.3581	2.1206	2.1104
N5	3.7445	3.4830	2.6707	1.1875		4.6609	3.1237	4.1858	3.2192	3.2020
H6	1.0902	2.0551	3.3302	3.9226	4.6609		1.7895	1.7910	4.0929	3.6432
H7	1.0963	2.1383	2.7210	2.6577	3.1237	1.7895		1.7875	3.7144	3.0592
H8	1.0982	2.1363	2.6894	3.3581	4.1858	1.7910	1.7875		3.6452	2.4641
H9	3.3359	2.0486	1.0930	2.1206	3.2192	4.0929	3.7144	3.6452		1.7861
H10	2.6691	2.1288	1.0998	2.1104	3.2020	3.6432	3.0592	2.4641	1.7861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	110.887	O2	C1	H6	105.316
O2	C1	H7	111.483	O2	C1	H8	111.203
O2	C3	C4	112.271	O2	C3	H9	105.518
O2	C3	H10	111.415	C3	C4	N5	177.962
C4	C3	H9	109.847	C4	C3	H10	108.639
H6	C1	H7	109.850	H6	C1	H8	109.855
H7	C1	H8	109.079	H9	C3	H10	109.082

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: MP2/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)